element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 14:57:44 105.715608 28.973010 BFGS: 1 14:57:44 101.428105 28.196921 BFGS: 2 14:57:44 97.255574 27.439971 BFGS: 3 14:57:45 93.195177 26.701742 BFGS: 4 14:57:45 89.244135 25.981822 BFGS: 5 14:57:45 85.399734 25.279810 BFGS: 6 14:57:45 81.659316 24.595310 BFGS: 7 14:57:45 78.020284 23.927936 BFGS: 8 14:57:45 74.480097 23.277311 BFGS: 9 14:57:45 71.036272 22.643062 BFGS: 10 14:57:45 67.686377 22.024828 BFGS: 11 14:57:45 64.428040 21.422251 BFGS: 12 14:57:45 61.258936 20.834983 BFGS: 13 14:57:45 58.176796 20.262684 BFGS: 14 14:57:45 55.179399 19.705017 BFGS: 15 14:57:45 52.264575 19.161656 BFGS: 16 14:57:45 49.430203 18.632279 BFGS: 17 14:57:45 46.674208 18.116572 BFGS: 18 14:57:45 43.994563 17.614226 BFGS: 19 14:57:45 41.389287 17.124941 BFGS: 20 14:57:45 38.856442 16.648420 BFGS: 21 14:57:45 36.394137 16.184375 BFGS: 22 14:57:45 34.000520 15.732520 BFGS: 23 14:57:45 31.673785 15.292579 BFGS: 24 14:57:45 29.412164 14.864279 BFGS: 25 14:57:46 27.213932 14.447354 BFGS: 26 14:57:46 25.077402 14.041542 BFGS: 27 14:57:46 23.000926 13.646588 BFGS: 28 14:57:46 20.982895 13.262241 BFGS: 29 14:57:46 19.021736 12.888256 BFGS: 30 14:57:46 17.115912 12.524392 BFGS: 31 14:57:46 15.263923 12.170414 BFGS: 32 14:57:46 13.464305 11.826090 BFGS: 33 14:57:46 11.715625 11.491195 BFGS: 34 14:57:46 10.016486 11.165507 BFGS: 35 14:57:46 8.365523 10.848808 BFGS: 36 14:57:46 6.761404 10.540887 BFGS: 37 14:57:46 5.202828 10.241534 BFGS: 38 14:57:46 3.688526 9.950546 BFGS: 39 14:57:46 2.217256 9.667722 BFGS: 40 14:57:46 0.787810 9.392866 BFGS: 41 14:57:46 -0.600992 9.125785 BFGS: 42 14:57:46 -1.950305 8.866291 BFGS: 43 14:57:46 -3.261250 8.614199 BFGS: 44 14:57:46 -4.534926 8.369328 BFGS: 45 14:57:46 -5.772401 8.131500 BFGS: 46 14:57:46 -6.974719 7.900541 BFGS: 47 14:57:46 -8.142898 7.676280 BFGS: 48 14:57:46 -9.277930 7.458548 BFGS: 49 14:57:46 -10.380781 7.247182 BFGS: 50 14:57:46 -11.452395 7.042020 BFGS: 51 14:57:46 -12.493690 6.842904 BFGS: 52 14:57:47 -13.505560 6.649677 BFGS: 53 14:57:47 -14.488880 6.462188 BFGS: 54 14:57:47 -15.444497 6.280287 BFGS: 55 14:57:47 -16.373238 6.103826 BFGS: 56 14:57:47 -17.275909 5.932661 BFGS: 57 14:57:47 -18.153294 5.766649 BFGS: 58 14:57:47 -19.006155 5.605652 BFGS: 59 14:57:47 -19.835233 5.449531 BFGS: 60 14:57:47 -20.641251 5.298153 BFGS: 61 14:57:47 -21.424910 5.151384 BFGS: 62 14:57:47 -22.186891 5.009095 BFGS: 63 14:57:47 -22.927856 4.871157 BFGS: 64 14:57:47 -23.648449 4.737444 BFGS: 65 14:57:47 -24.349294 4.607831 BFGS: 66 14:57:47 -25.030998 4.482197 BFGS: 67 14:57:47 -25.694147 4.360422 BFGS: 68 14:57:47 -26.339311 4.242387 BFGS: 69 14:57:47 -26.967044 4.127974 BFGS: 70 14:57:47 -27.577879 4.017071 BFGS: 71 14:57:47 -28.172335 3.909563 BFGS: 72 14:57:47 -28.750912 3.805338 BFGS: 73 14:57:47 -29.314095 3.704288 BFGS: 74 14:57:47 -29.862352 3.606303 BFGS: 75 14:57:47 -30.396134 3.511277 BFGS: 76 14:57:47 -30.915878 3.419105 BFGS: 77 14:57:47 -31.422003 3.329683 BFGS: 78 14:57:47 -31.914915 3.242908 BFGS: 79 14:57:47 -32.395003 3.158680 BFGS: 80 14:57:47 -32.862642 3.076900 BFGS: 81 14:57:47 -33.318191 2.997470 BFGS: 82 14:57:48 -33.761995 2.920292 BFGS: 83 14:57:48 -34.194386 2.845272 BFGS: 84 14:57:48 -34.615680 2.772317 BFGS: 85 14:57:48 -35.026180 2.701333 BFGS: 86 14:57:48 -35.426174 2.632231 BFGS: 87 14:57:48 -35.815939 2.564919 BFGS: 88 14:57:48 -36.195735 2.499312 BFGS: 89 14:57:48 -36.565813 2.435321 BFGS: 90 14:57:48 -36.926408 2.372863 BFGS: 91 14:57:48 -37.277744 2.311853 BFGS: 92 14:57:48 -37.620033 2.252210 BFGS: 93 14:57:48 -37.953472 2.193853 BFGS: 94 14:57:48 -38.278249 2.136705 BFGS: 95 14:57:48 -38.594540 2.080687 BFGS: 96 14:57:48 -38.902508 2.025725 BFGS: 97 14:57:48 -39.202306 1.971745 BFGS: 98 14:57:48 -39.494077 1.918677 BFGS: 99 14:57:48 -39.777951 1.866449 BFGS: 100 14:57:48 -40.054051 1.814996 BFGS: 101 14:57:48 -40.322486 1.764252 BFGS: 102 14:57:48 -40.583358 1.714152 BFGS: 103 14:57:48 -40.836761 1.664636 BFGS: 104 14:57:48 -41.082776 1.615646 BFGS: 105 14:57:48 -41.321478 1.567124 BFGS: 106 14:57:48 -41.552934 1.519017 BFGS: 107 14:57:48 -41.777201 1.471272 BFGS: 108 14:57:48 -41.994331 1.423842 BFGS: 109 14:57:48 -42.204367 1.376678 BFGS: 110 14:57:48 -42.407346 1.329738 BFGS: 111 14:57:48 -42.603297 1.282981 BFGS: 112 14:57:49 -42.792247 1.236368 BFGS: 113 14:57:49 -42.974213 1.189863 BFGS: 114 14:57:49 -43.149210 1.143435 BFGS: 115 14:57:49 -43.317246 1.097054 BFGS: 116 14:57:49 -43.478327 1.050692 BFGS: 117 14:57:49 -43.632454 1.004327 BFGS: 118 14:57:49 -43.779624 0.957938 BFGS: 119 14:57:49 -43.919833 0.911507 BFGS: 120 14:57:49 -44.053073 0.865019 BFGS: 121 14:57:49 -44.179335 0.818464 BFGS: 122 14:57:49 -44.298608 0.771831 BFGS: 123 14:57:49 -44.410880 0.725117 BFGS: 124 14:57:49 -44.516139 0.678317 BFGS: 125 14:57:49 -44.614371 0.631433 BFGS: 126 14:57:49 -44.705565 0.584467 BFGS: 127 14:57:49 -44.789708 0.537425 BFGS: 128 14:57:49 -44.866789 0.490315 BFGS: 129 14:57:49 -44.936799 0.443148 BFGS: 130 14:57:49 -44.999731 0.395938 BFGS: 131 14:57:49 -45.055580 0.348701 BFGS: 132 14:57:49 -45.104341 0.301455 BFGS: 133 14:57:49 -45.146017 0.254219 BFGS: 134 14:57:49 -45.180609 0.207016 BFGS: 135 14:57:49 -45.208124 0.159871 BFGS: 136 14:57:49 -45.228574 0.112808 BFGS: 137 14:57:49 -45.241972 0.065856 BFGS: 138 14:57:49 -45.248338 0.019042 BFGS: 139 14:57:49 -45.248920 0.000047 BFGS: 140 14:57:49 -45.248920 0.000000 BFGS: 141 14:57:49 -45.248920 0.000000 Minimization converged after 141 steps. Maximum force component: 1.7742568029675183e-31 eV/Angstrom Maximum stress component: 4.866737272326937e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[6.909351018211718, -8.032239455461935e-33, -8.51886618956795e-33], [-9.277464057620035e-33, 6.909351018211718, 6.476448449334693e-17], [8.272599107996277e-33, 6.476448449334683e-17, 6.909351018211718]]) forces = [[ 8.69385833e-32 9.58098674e-32 -1.06455408e-32] [ 1.77425680e-32 1.41940544e-32 5.32277041e-33] [-7.00427572e-65 1.41940544e-32 -4.25821633e-32] [ 3.54851361e-33 6.56475017e-32 -1.77425680e-32] [-1.06455408e-31 3.54851361e-32 -8.51643265e-32] [ 8.02443411e-65 -1.13552435e-31 -6.03247313e-32] [ 2.12910816e-32 -1.41940544e-32 3.54851361e-32] [ 5.67762177e-32 3.54851361e-32 2.83881088e-32] [-8.87128401e-32 1.06455408e-32 -8.16158129e-32] [-5.85504745e-32 7.09702721e-32 7.09702721e-33] [ 1.41940544e-32 1.77425680e-32 -1.41940544e-32] [-1.77425680e-32 7.09702721e-33 -3.54851361e-32] [ 7.80672993e-32 8.87128401e-32 2.30653384e-32] [ 1.63231626e-31 4.96791905e-32 -7.80672993e-32] [-4.25821633e-32 1.13552435e-31 1.77425680e-31] [ 7.45187857e-32 4.61306769e-32 2.12910816e-32]] stress = [-4.86673727e-15 -4.86673727e-15 -4.86673727e-15 -1.31258274e-32 3.93376481e-63 5.25117934e-64] energy per atom = -2.828057499910417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0